- InChI
- InChI=1S/C9H7F6N3O2/c10-8(11,12)6(19)16-2-1-5-3-18(4-17-5)7(20)9(13,14)15/h3-4H,1-2H2,(H,16,19)
- InChI Key
- CHFXKZMESFCYDT-UHFFFAOYSA-N
- Formula
- C9H7F6N3O2
- SMILES
-
O=C(NCCc1cn(C(=O)C(F)(F)F)cn1)
C(F)(F)F - Molecular Weight1
- 303.16
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.6304 | Relay (... Calculated Property | |
| ΔfG° | -1031.48 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1448.78 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 80.13 | kJ/mol | Relay (... Calculated Property |
| IE | 10.06 | eV | Relay (... Calculated Property |
| log10WS | -2.29 | Relay (... Calculated Property | |
| logPoct/wat | 1.307 | Crippen Calculated Property | |
| McVol | 161.910 | ml/mol | McGowan Calculated Property |
| Pc | 2034.62 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1333.00; 1333.00] |
|
|
| Inp | 1333.00 | NIST | |
| Inp | 1333.00 | NIST | |
| Tboil | 512.59 | K | Relay (... Calculated Property |
| Tc | 730.77 | K | Relay (... Calculated Property |
| Tfus | 393.80 | K | Relay (... Calculated Property |
| Vc | 0.614 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Histamine, N,N'-di(trifluoroacetyl)-.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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